tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane

C30H52OSi — CID 10884955

About tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane

tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane (PubChem CID 10884955) has the molecular formula C30H52OSi and a molecular weight of 456.83 g/mol. Its IUPAC name is tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane
• PubChem CID: 10884955
• Molecular Formula: C30H52OSi
• Molecular Weight: 456.83 g/mol
• Exact Mass: 456.38
• IUPAC Name: tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane
• SMILES: CC1=C(C/C=C(\C)C=C=C(/C(C)=C/CO[Si](C)(C)C(C)(C)C)C(C)(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C30H52OSi/c1-23(17-19-27-24(2)15-14-21-30(27,10)11)16-18-26(28(4,5)6)25(3)20-22-31-32(12,13)29(7,8)9/h16-17,20H,14-15,19,21-22H2,1-13H3/b23-17+,25-20+
• InChIKey: AVQUEULZOKZHQH-VPAPYFLLSA-N
• XLogP: 9.95
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.83
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane (CID 10884955) is tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane is CC1=C(C/C=C(\C)C=C=C(/C(C)=C/CO[Si](C)(C)C(C)(C)C)C(C)(C)C)C(C)(C)CCC1.

What is the InChIKey of tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane?

The InChIKey is AVQUEULZOKZHQH-VPAPYFLLSA-N. The full InChI is InChI=1S/C30H52OSi/c1-23(17-19-27-24(2)15-14-21-30(27,10)11)16-18-26(28(4,5)6)25(3)20-22-31-32(12,13)29(7,8)9/h16-17,20H,14-15,19,21-22H2,1-13H3/b23-17+,25-20+.

What are the key properties of tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane?

tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane has a molecular weight of 456.83 g/mol, XLogP of 9.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2E,7E)-4-tert-butyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane is sourced from PubChem (CID 10884955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).